(3R,4R)-4-cyclobutyl-3-methyl-1-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-ol

• ChemBase编号: 437700
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: c1(sc(nn1)C(C)C)N1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)c1nnc(s1)C(C)C
• InChI: InChI=1S/C15H25N3OS/c1-10(2)13-16-17-14(20-13)18-8-7-15(19,11(3)9-18)12-5-4-6-12/h10-12,19H,4-9H2,1-3H3/t11-,15+/m1/s1
• InChIKey: BOZGSWFFGRLXQY-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-3-methyl-1-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-1-(5-isopropyl-1,3,4-thiadiazol-2-yl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-1-(5-isopropyl-1,3,4-thiadiazol-2-yl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.279526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.853455
• LogD (pH = 7.4): 2.85347
• Log P: 2.8534703
• 摩尔折射率: 83.5065 cm^3
• 极化性: 31.411692 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.32
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3